1-[1-(4-cyanopyrazol-1-yl)-2-[(1S,2R,5S,8S,11R,12S,16S,17S)-5-hydroxy-2,17-dimethyl-16-pentacyclo[9.8.0.02,8.05,7.012,17]nonadecanyl]-2-oxoethyl]pyrazole-4-carbonitrile

C31H38N6O2 — CID 166986800

IUPAC1-[1-(4-cyanopyrazol-1-yl)-2-[(1S,2R,5S,8S,11R,12S,16S,17S)-5-hydroxy-2,17-dimethyl-16-pentacyclo[9.8.0.02,8.05,7.012,17]nonadecanyl]-2-oxoethyl]pyrazole-4-carbonitrile
SMILESC[C@]12CC[C@]3(O)CC3[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)C(n3cc(C#N)cn3)n3cc(C#N)cn3)CCC[C@@H]12
InChIInChI=1S/C31H38N6O2/c1-29-9-8-23-21(6-7-24-26-12-31(26,39)11-10-30(23,24)2)22(29)4-3-5-25(29)27(38)28(36-17-19(13-32)15-34-36)37-18-20(14-33)16-35-37/h15-18,21-26,28,39H,3-12H2,1-2H3/t21-,22-,23-,24-,25+,26?,29-,30+,31-/m0/s1
InChIKeyGXNGJDIGAHMQGQ-UYLBMAGZSA-N
MW526.69 g/mol
LogP4.85
Rot. Bonds4

About 1-[1-(4-cyanopyrazol-1-yl)-2-[(1S,2R,5S,8S,11R,12S,16S,17S)-5-hydroxy-2,17-dimethyl-16-pentacyclo[9.8.0.02,8.05,7.012,17]nonadecanyl]-2-oxoethyl]pyrazole-4-carbonitrile

1-[1-(4-cyanopyrazol-1-yl)-2-[(1S,2R,5S,8S,11R,12S,16S,17S)-5-hydroxy-2,17-dimethyl-16-pentacyclo[9.8.0.02,8.05,7.012,17]nonadecanyl]-2-oxoethyl]pyrazole-4-carbonitrile (PubChem CID 166986800) has the molecular formula C31H38N6O2 and a molecular weight of 526.69 g/mol. Its IUPAC name is 1-[1-(4-cyanopyrazol-1-yl)-2-[(1S,2R,5S,8S,11R,12S,16S,17S)-5-hydroxy-2,17-dimethyl-16-pentacyclo[9.8.0.02,8.05,7.012,17]nonadecanyl]-2-oxoethyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-[1-(4-cyanopyrazol-1-yl)-2-[(1S,2R,5S,8S,11R,12S,16S,17S)-5-hydroxy-2,17-dimethyl-16-pentacyclo[9.8.0.02,8.05,7.012,17]nonadecanyl]-2-oxoethyl]pyrazole-4-carbonitrile
PubChem CID166986800
Molecular FormulaC31H38N6O2
Molecular Weight526.69 g/mol
Exact Mass526.31
IUPAC Name1-[1-(4-cyanopyrazol-1-yl)-2-[(1S,2R,5S,8S,11R,12S,16S,17S)-5-hydroxy-2,17-dimethyl-16-pentacyclo[9.8.0.02,8.05,7.012,17]nonadecanyl]-2-oxoethyl]pyrazole-4-carbonitrile
SMILESC[C@]12CC[C@]3(O)CC3[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)C(n3cc(C#N)cn3)n3cc(C#N)cn3)CCC[C@@H]12
InChIInChI=1S/C31H38N6O2/c1-29-9-8-23-21(6-7-24-26-12-31(26,39)11-10-30(23,24)2)22(29)4-3-5-25(29)27(38)28(36-17-19(13-32)15-34-36)37-18-20(14-33)16-35-37/h15-18,21-26,28,39H,3-12H2,1-2H3/t21-,22-,23-,24-,25+,26?,29-,30+,31-/m0/s1
InChIKeyGXNGJDIGAHMQGQ-UYLBMAGZSA-N
XLogP4.85
TPSA120.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.69
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[1-(4-cyanopyrazol-1-yl)-2-[(1S,2R,5S,8S,11R,12S,16S,17S)-5-hydroxy-2,17-dimethyl-16-pentacyclo[9.8.0.02,8.05,7.012,17]nonadecanyl]-2-oxoethyl]pyrazole-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-cyanopyrazol-1-yl)-2-[(1S,2R,5S,8S,11R,12S,16S,17S)-5-hydroxy-2,17-dimethyl-16-pentacyclo[9.8.0.02,8.05,7.012,17]nonadecanyl]-2-oxoethyl]pyrazole-4-carbonitrile?
The IUPAC name of 1-[1-(4-cyanopyrazol-1-yl)-2-[(1S,2R,5S,8S,11R,12S,16S,17S)-5-hydroxy-2,17-dimethyl-16-pentacyclo[9.8.0.02,8.05,7.012,17]nonadecanyl]-2-oxoethyl]pyrazole-4-carbonitrile (CID 166986800) is 1-[1-(4-cyanopyrazol-1-yl)-2-[(1S,2R,5S,8S,11R,12S,16S,17S)-5-hydroxy-2,17-dimethyl-16-pentacyclo[9.8.0.02,8.05,7.012,17]nonadecanyl]-2-oxoethyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 1-[1-(4-cyanopyrazol-1-yl)-2-[(1S,2R,5S,8S,11R,12S,16S,17S)-5-hydroxy-2,17-dimethyl-16-pentacyclo[9.8.0.02,8.05,7.012,17]nonadecanyl]-2-oxoethyl]pyrazole-4-carbonitrile?
The canonical SMILES for 1-[1-(4-cyanopyrazol-1-yl)-2-[(1S,2R,5S,8S,11R,12S,16S,17S)-5-hydroxy-2,17-dimethyl-16-pentacyclo[9.8.0.02,8.05,7.012,17]nonadecanyl]-2-oxoethyl]pyrazole-4-carbonitrile is C[C@]12CC[C@]3(O)CC3[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)C(n3cc(C#N)cn3)n3cc(C#N)cn3)CCC[C@@H]12.
What is the InChIKey of 1-[1-(4-cyanopyrazol-1-yl)-2-[(1S,2R,5S,8S,11R,12S,16S,17S)-5-hydroxy-2,17-dimethyl-16-pentacyclo[9.8.0.02,8.05,7.012,17]nonadecanyl]-2-oxoethyl]pyrazole-4-carbonitrile?
The InChIKey is GXNGJDIGAHMQGQ-UYLBMAGZSA-N. The full InChI is InChI=1S/C31H38N6O2/c1-29-9-8-23-21(6-7-24-26-12-31(26,39)11-10-30(23,24)2)22(29)4-3-5-25(29)27(38)28(36-17-19(13-32)15-34-36)37-18-20(14-33)16-35-37/h15-18,21-26,28,39H,3-12H2,1-2H3/t21-,22-,23-,24-,25+,26?,29-,30+,31-/m0/s1.
What are the key properties of 1-[1-(4-cyanopyrazol-1-yl)-2-[(1S,2R,5S,8S,11R,12S,16S,17S)-5-hydroxy-2,17-dimethyl-16-pentacyclo[9.8.0.02,8.05,7.012,17]nonadecanyl]-2-oxoethyl]pyrazole-4-carbonitrile?
1-[1-(4-cyanopyrazol-1-yl)-2-[(1S,2R,5S,8S,11R,12S,16S,17S)-5-hydroxy-2,17-dimethyl-16-pentacyclo[9.8.0.02,8.05,7.012,17]nonadecanyl]-2-oxoethyl]pyrazole-4-carbonitrile has a molecular weight of 526.69 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-cyanopyrazol-1-yl)-2-[(1S,2R,5S,8S,11R,12S,16S,17S)-5-hydroxy-2,17-dimethyl-16-pentacyclo[9.8.0.02,8.05,7.012,17]nonadecanyl]-2-oxoethyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 166986800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).